2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide

• ChemBase编号: 584885
• 分子式: C21H25N3O2S
• 平均质量: 383.5071
• 单一同位素质量: 383.16674806
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1sc(cc1)C)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(CC1C(=O)NCCN1C1Cc2c(C1)cccc2)NCc1ccc(s1)C
• InChI: InChI=1S/C21H25N3O2S/c1-14-6-7-18(27-14)13-23-20(25)12-19-21(26)22-8-9-24(19)17-10-15-4-2-3-5-16(15)11-17/h2-7,17,19H,8-13H2,1H3,(H,22,26)(H,23,25)
• InChIKey: FUKFCGSWOLEILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxopiperazin-2-yl]-N-[(5-methylthiophen-2-yl)methyl]acetamide
• 别名: 2-[1-(2,3-dihydro-1H-inden-2-yl)-3-oxo-2-piperazinyl]-N-[(5-methyl-2-thienyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.105018
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0105613
• LogD (pH = 7.4): 2.463416
• Log P: 2.6530523
• 摩尔折射率: 106.977 cm^3
• 极化性: 41.083775 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.17
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5